1-(4-methyl-2-{[2-(3-phenylpiperidin-1-yl)ethyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase ID: 768008
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(c(nc(nc1)NCCN1CC(c2ccccc2)CCC1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-15-19(16(2)25)13-22-20(23-15)21-10-12-24-11-6-9-18(14-24)17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14H2,1-2H3,(H,21,22,23)
• InChIKey: PDHUVMLHDBQIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-2-{[2-(3-phenylpiperidin-1-yl)ethyl]amino}pyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methyl-2-{[2-(3-phenylpiperidin-1-yl)ethyl]amino}pyrimidin-5-yl)ethanone
• Synonyms: 1-(4-methyl-2-{[2-(3-phenylpiperidin-1-yl)ethyl]amino}pyrimidin-5-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.628507
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15627043
• LogD (pH = 7.4): 1.6010522
• Log P: 2.2581048
• Molar Refractivity: 102.5841 cm^3
• Polarizability: 38.38916 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -3.33
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6